[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate

C17H18O6 — CID 5315865

IUPAC[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate
SMILESCC(=O)O[C@H]1Cc2c(cc3oc(C)cc(=O)c3c2O)OC1(C)C
InChIInChI=1S/C17H18O6/c1-8-5-11(19)15-13(21-8)7-12-10(16(15)20)6-14(22-9(2)18)17(3,4)23-12/h5,7,14,20H,6H2,1-4H3/t14-/m0/s1
InChIKeyZHMBJOBSCRAOAO-AWEZNQCLSA-N
MW318.33 g/mol
LogP2.45
Rot. Bonds1

About [(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate

[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate (PubChem CID 5315865) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is [(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate
PubChem CID5315865
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Name[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate
SMILESCC(=O)O[C@H]1Cc2c(cc3oc(C)cc(=O)c3c2O)OC1(C)C
InChIInChI=1S/C17H18O6/c1-8-5-11(19)15-13(21-8)7-12-10(16(15)20)6-14(22-9(2)18)17(3,4)23-12/h5,7,14,20H,6H2,1-4H3/t14-/m0/s1
InChIKeyZHMBJOBSCRAOAO-AWEZNQCLSA-N
XLogP2.45
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate?
The IUPAC name of [(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate (CID 5315865) is [(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate.
What is the SMILES notation for [(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate?
The canonical SMILES for [(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate is CC(=O)O[C@H]1Cc2c(cc3oc(C)cc(=O)c3c2O)OC1(C)C.
What is the InChIKey of [(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate?
The InChIKey is ZHMBJOBSCRAOAO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18O6/c1-8-5-11(19)15-13(21-8)7-12-10(16(15)20)6-14(22-9(2)18)17(3,4)23-12/h5,7,14,20H,6H2,1-4H3/t14-/m0/s1.
What are the key properties of [(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate?
[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate has a molecular weight of 318.33 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate is sourced from PubChem (CID 5315865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).